#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221191.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2221191_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; A triclinic polymorph of hexanedioic acid ; _journal_coeditor_code SJ2583 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o624 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.794 _cell_angle_beta 104.321 _cell_angle_gamma 102.689 _cell_length_a 6.7666 _cell_length_b 6.9992 _cell_length_c 7.7180 _exptl_crystal_F_000 156.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj2583Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fun44a_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 68.58 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 0.09 -0.18 0.09 o 2 0 0 3757.76 3511.11 31.45 o 3 0 0 0.96 0.93 0.10 o 4 0 0 0.39 0.18 0.09 o 5 0 0 1.90 1.71 0.22 o 6 0 0 27.96 28.50 1.04 o 7 0 0 2.65 2.89 0.58 o 8 0 0 2.99 3.24 1.46 o -8 1 0 8.00 6.36 0.82 o -7 1 0 8.63 9.46 0.90 o -6 1 0 2.31 2.02 0.41 o -5 1 0 9.52 11.76 0.51 o -4 1 0 186.24 206.11 2.08 o -3 1 0 9.15 9.10 0.22 o -2 1 0 1038.70 999.65 8.24 o -1 1 0 12.20 6.17 0.14 o 0 1 0 18.52 18.27 0.24 o 1 1 0 97.38 79.36 0.91 o 2 1 0 415.52 396.29 3.40 o 3 1 0 44.64 50.18 0.68 o 4 1 0 6.30 5.23 0.26 o 5 1 0 6.37 8.43 0.44 o 6 1 0 40.14 38.70 0.95 o 7 1 0 2.63 2.11 0.44 o -8 2 0 17.40 18.75 1.23 o -7 2 0 18.07 15.46 1.03 o -6 2 0 4.11 3.85 0.53 o -5 2 0 16.61 19.34 0.57 o -4 2 0 138.67 132.86 1.57 o -3 2 0 26.66 33.59 0.49 o -2 2 0 4.14 2.70 0.14 o -1 2 0 9.88 11.97 0.23 o 0 2 0 143.46 129.71 1.30 o 1 2 0 64.22 81.46 1.00 o 2 2 0 13.84 15.77 0.33 o 3 2 0 157.51 170.80 1.68 o 4 2 0 43.54 45.12 0.72 o 5 2 0 41.97 43.77 1.06 o 6 2 0 7.21 7.70 0.57 o 7 2 0 1.54 1.07 0.49 o -8 3 0 24.44 18.25 2.89 o -7 3 0 14.92 15.48 1.22 o -6 3 0 41.83 43.28 1.42 o -5 3 0 4.06 5.01 0.38 o -4 3 0 366.52 371.71 4.10 o -3 3 0 3.31 4.52 0.24 o -2 3 0 308.92 320.94 3.66 o -1 3 0 58.14 45.71 0.64 o 0 3 0 282.48 306.19 3.19 o 1 3 0 37.71 34.78 0.61 o 2 3 0 630.52 638.92 4.95 o 3 3 0 3.04 3.31 0.22 o 4 3 0 81.60 84.12 1.26 o 5 3 0 8.15 9.58 0.65 o 6 3 0 37.28 35.98 1.44 o 7 3 0 5.88 6.05 1.42 o -8 4 0 5.17 5.33 1.00 o -7 4 0 17.74 17.28 1.20 o -6 4 0 4.76 4.98 0.68 o -5 4 0 139.90 129.37 3.17 o -4 4 0 37.52 37.22 1.31 o -3 4 0 299.24 287.78 3.30 o -2 4 0 5.28 4.25 0.23 o -1 4 0 1.16 1.56 0.15 o 0 4 0 6.15 4.72 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31.09 1.50 o 3 -6 1 62.39 59.43 1.99 o 4 -6 1 71.71 66.57 1.88 o 5 -6 1 0.44 0.58 0.81 o 6 -6 1 21.42 20.71 4.17 o 7 -6 1 8.78 13.12 1.70 o -5 -5 1 0.00 0.56 0.37 o -4 -5 1 54.78 52.09 1.44 o -3 -5 1 3.25 3.94 0.34 o -2 -5 1 29.46 27.77 0.60 o -1 -5 1 10.75 12.97 0.60 o 0 -5 1 1.26 1.32 0.18 o 1 -5 1 86.62 90.18 1.35 o 2 -5 1 2.23 2.52 0.26 o 3 -5 1 11.40 12.33 0.94 o 4 -5 1 35.89 29.17 1.35 o 5 -5 1 5.74 5.61 0.93 o 6 -5 1 80.67 76.32 2.59 o 7 -5 1 1.88 2.61 0.72 o -6 -4 1 15.25 13.96 0.79 o -5 -4 1 75.24 71.86 2.86 o -4 -4 1 9.29 10.33 0.53 o -3 -4 1 180.22 182.33 2.30 o -2 -4 1 1.09 0.92 0.14 o -1 -4 1 257.34 255.46 2.41 o 0 -4 1 275.69 285.04 2.86 o 1 -4 1 0.40 1.45 0.40 o 2 -4 1 308.69 312.23 3.93 o 3 -4 1 123.66 122.52 1.90 o 4 -4 1 0.04 0.38 0.21 o 5 -4 1 31.72 33.05 1.23 o 6 -4 1 7.60 8.47 0.69 o 7 -4 1 21.60 19.04 1.03 o 8 -4 1 0.22 0.67 0.41 o -7 -3 1 32.75 32.38 2.75 o -6 -3 1 15.12 14.44 0.70 o -5 -3 1 37.22 32.23 1.12 o -4 -3 1 5.45 8.21 0.35 o -3 -3 1 0.51 1.57 0.16 o -2 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2.61 0.59 o